1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

C15H22N4S — CID 4679695

IUPAC1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCn1ccnc1CN1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C15H22N4S/c1-17-7-4-16-15(17)12-19-6-2-5-18(8-9-19)11-14-3-10-20-13-14/h3-4,7,10,13H,2,5-6,8-9,11-12H2,1H3
InChIKeyPKAQFYJJIYZKKI-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.19
Rot. Bonds4

About 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (PubChem CID 4679695) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
PubChem CID4679695
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCn1ccnc1CN1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C15H22N4S/c1-17-7-4-16-15(17)12-19-6-2-5-18(8-9-19)11-14-3-10-20-13-14/h3-4,7,10,13H,2,5-6,8-9,11-12H2,1H3
InChIKeyPKAQFYJJIYZKKI-UHFFFAOYSA-N
XLogP2.19
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (CID 4679695) is 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is Cn1ccnc1CN1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The InChIKey is PKAQFYJJIYZKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-17-7-4-16-15(17)12-19-6-2-5-18(8-9-19)11-14-3-10-20-13-14/h3-4,7,10,13H,2,5-6,8-9,11-12H2,1H3.
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane has a molecular weight of 290.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 4679695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).